MMsINC Database Search


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MMsINC code: MMs00522899

Type: Ionized
Formula: C₁₈H₁₈NO₄-

SMILES:

Oc1c(cccc1NC(=O)c1ccc(cc1)C(C)(C)C)C(=O)[O-]

InChI:

InChI=1/C18H19NO4/c1-18(2,3)12-9-7-11(8-10-12)16(21)19-14-6-4-5-13(15(14)20)17(22)23/h4-10,20H,1-3H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5105 kcal/mol

Physical Properties
Molecular Weight: 312.345 g/mol	logS: -5.24235	SlogP: 2.3055	Reactive groups: 0

Topological Properties
Globularity: 0.033125	Sterimol/B1: 2.09823	Sterimol/B2: 4.52945	Sterimol/B3: 4.54758
Sterimol/B4: 4.80134	Sterimol/L: 17.3391

Surface and Volume Properties
Accessible surface: 553.831	Positive charged surface: 307.799	Negative charged surface: 246.032	Volume: 300.5
Hydrophobic surface: 365.111	Hydrophilic surface: 188.72

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00522898
CHEMBLOCK-ZINC01429473